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Molecular dynamics simulation of CL20/4-bromo-3,5-dinitro-1-methylpyrazole (BMDNP) eutectic-based PBXs.

Yu Yang1, Bao-Guo Wang2, Li Yang3

  • 1School of Environmental and Safety Engineering, North University of China, Taiyuan, 030051, China.

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Polyethylene glycol (PEG) significantly enhances the stability and reduces the sensitivity of CL-20/BMDNP eutectic explosives, making it a superior binder choice for polymer-bonded explosives (PBXs). This research offers insights into developing safer, high-performance energetic materials.

Keywords:
Binding energyCL-20/BMDNP eutectic explosiveMechanical propertiesMolecular dynamics (MD) simulationPolymer-bonded explosives (PBXs)Trigger bond length

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Energetic Materials

Background:

  • CL-20/BMDNP eutectic explosive offers high energy density but suffers from high sensitivity.
  • Developing polymer-bonded explosives (PBXs) aims to mitigate sensitivity while retaining performance.
  • Investigating polymer binders is crucial for tailoring PBX properties.

Purpose of the Study:

  • To computationally predict the impact of five different polymers on CL-20/BMDNP eutectic explosive properties.
  • To identify the optimal polymer binder for enhancing stability and reducing sensitivity.
  • To evaluate the trade-offs between binder choice, stability, and detonation performance.

Main Methods:

  • Molecular dynamics (MD) simulations were employed using Materials Studio software.
  • The COMPASS force field was utilized for energetic materials.
  • Simulations involved NPT ensemble equilibration at 295 K for 2 ns with a 1 fs timestep.

Main Results:

  • The CL-20/BMDNP/PEG model exhibited the highest binding energy and shortest trigger bond length, indicating superior stability, compatibility, and lowest sensitivity.
  • The CL-20/BMDNP/F2603 model showed excellent detonation properties but poor compatibility.
  • Other polymers like BR, EVA, and PVDF were also evaluated for their effects on PBX properties.

Conclusions:

  • Polyethylene glycol (PEG) is identified as the most suitable binder for CL-20/BMDNP-based PBXs due to its ability to enhance integrated properties.
  • The CL-20/BMDNP/PEG composite demonstrates improved stability and reduced sensitivity.
  • This study provides a computational basis for designing safer and more effective energetic materials.